N-[4-[[3-[5-fluoro-2-(3-piperidin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine

C37H35FN8O — CID 66731907

IUPACN-[4-[[3-[5-fluoro-2-(3-piperidin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine
SMILESFc1cnc(NCCCN2CCCCC2)nc1-c1cccnc1Oc1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C37H35FN8O/c38-32-25-41-37(40-21-10-24-46-22-7-2-8-23-46)43-34(32)31-15-9-20-39-36(31)47-28-18-16-27(17-19-28)42-35-30-14-6-5-13-29(30)33(44-45-35)26-11-3-1-4-12-26/h1,3-6,9,11-20,25H,2,7-8,10,21-24H2,(H,42,45)(H,40,41,43)
InChIKeyHLVAVVWQVAQYII-UHFFFAOYSA-N
MW626.74 g/mol
LogP8.11
Rot. Bonds11

About N-[4-[[3-[5-fluoro-2-(3-piperidin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine

N-[4-[[3-[5-fluoro-2-(3-piperidin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine (PubChem CID 66731907) has the molecular formula C37H35FN8O and a molecular weight of 626.74 g/mol. Its IUPAC name is N-[4-[[3-[5-fluoro-2-(3-piperidin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine.

Molecular Properties

Compound NameN-[4-[[3-[5-fluoro-2-(3-piperidin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine
PubChem CID66731907
Molecular FormulaC37H35FN8O
Molecular Weight626.74 g/mol
Exact Mass626.29
IUPAC NameN-[4-[[3-[5-fluoro-2-(3-piperidin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine
SMILESFc1cnc(NCCCN2CCCCC2)nc1-c1cccnc1Oc1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C37H35FN8O/c38-32-25-41-37(40-21-10-24-46-22-7-2-8-23-46)43-34(32)31-15-9-20-39-36(31)47-28-18-16-27(17-19-28)42-35-30-14-6-5-13-29(30)33(44-45-35)26-11-3-1-4-12-26/h1,3-6,9,11-20,25H,2,7-8,10,21-24H2,(H,42,45)(H,40,41,43)
InChIKeyHLVAVVWQVAQYII-UHFFFAOYSA-N
XLogP8.11
TPSA100.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.74
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-((3-(2-Amino-4-pyrimidinyl)-2-pyridinyl)oxy)phenyl)-4-(4-methyl-2-thienyl)-1-phthalazinamine
CID 24856041
6-(3-fluoropyridin-2-yloxy)-N-(1-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
CID 23160287
N-(4-(3-(3-amino-1H-pyrazol-4-yl)pyridin-2-yloxy)phenyl)-4-p-tolylphthalazin-1-amine
CID 24855973
N-(4-(3-(2-(Methylamino)pyrimidin-4-yl)pyridin-2-yloxy)phenyl)-4-phenylphthalazin-1-amine
CID 46929751
4-(4-Fluorophenyl)-N-(4-(3-(2-(methylamino)pyrimidin-4-yl)-pyridin-2-yloxy)phenyl)phthalazin-1-amine
CID 46929857
1-[1-[4,5-Dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[2-(oxan-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]urea
CID 163215590
1-[1-[4,5-Dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]oxyphenyl]urea
CID 163215596
N-(4-(chlorodifluoromethoxy)phenyl)-4-(isoquinolin-5-yl)phthalazin-1-amine
CID 44409433
6-N-(4-fluorophenyl)-4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine
CID 134138984
4-N-(3,4-difluorophenyl)-6-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine
CID 134145349
4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]-6-N-phenylpyrimidine-4,6-diamine
CID 134158009
4-Fluoro-N-[4-[[3-(4-pyrimidinyl)-2-pyridinyl]oxy]phenyl]-2-pyridinamine
CID 46834934

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[5-fluoro-2-(3-piperidin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine?
The IUPAC name of N-[4-[[3-[5-fluoro-2-(3-piperidin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine (CID 66731907) is N-[4-[[3-[5-fluoro-2-(3-piperidin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine.
What is the SMILES notation for N-[4-[[3-[5-fluoro-2-(3-piperidin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine?
The canonical SMILES for N-[4-[[3-[5-fluoro-2-(3-piperidin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine is Fc1cnc(NCCCN2CCCCC2)nc1-c1cccnc1Oc1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1.
What is the InChIKey of N-[4-[[3-[5-fluoro-2-(3-piperidin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine?
The InChIKey is HLVAVVWQVAQYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35FN8O/c38-32-25-41-37(40-21-10-24-46-22-7-2-8-23-46)43-34(32)31-15-9-20-39-36(31)47-28-18-16-27(17-19-28)42-35-30-14-6-5-13-29(30)33(44-45-35)26-11-3-1-4-12-26/h1,3-6,9,11-20,25H,2,7-8,10,21-24H2,(H,42,45)(H,40,41,43).
What are the key properties of N-[4-[[3-[5-fluoro-2-(3-piperidin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine?
N-[4-[[3-[5-fluoro-2-(3-piperidin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine has a molecular weight of 626.74 g/mol, XLogP of 8.11, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[5-fluoro-2-(3-piperidin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine is sourced from PubChem (CID 66731907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).